Full-relativistic calculation of electronic structure of Zr2AlC and Zr2AlN
A. Yakoubia, L. Beldia, B. Bouhafsa, , 1, , M. Ferhatb and P. Ruteranac
aModelling and Simulation in Materials Science Laboratory, Physics Department, University of Sidi Bel-Abbes, 22000 Sidi Bel-Abbes, Algeria bLaboratoire de Physique, Département de Physique, Université des Sciences et de la Technologie d’Oran (USTOMB), 31000 Oran, Algeria cSIFCOM, UMR6176, CNRS-ENSICAEN, 6 Bld Maréchal Juin, Caen 14050, France
Received 18 May 2006; revised 10 June 2006; accepted 30 June 2006. by B. Jusserand. Available online 18 July 2006.
Abstract
We have employed a full-relativistic version of an all-electron full-potential linearized-augmented plane-wave method in the local density approximation to investigate the electronic structure of nanolaminate Zr2AlX (X=C and N). The Zr 4d electrons are treated as valence electrons. We have investigated the lattice parameters, bulk moduli, band structures, total and partial densities of states and charge densities. It is demonstrated that the strength and electrical transport properties in these materials are principally governed by the metallic planes.
Keywords: A. Transition metals compounds; D. Electronic structure; E. Density functional theory; E. Local density approximation
